[DFTB-Plus-User] NPT simulation-md trj

Bálint Aradi aradi at uni-bremen.de
Tue Sep 3 14:05:35 CEST 2019

Dear Simin,

> II have 2 questions and any help is appreciated. 1) I want to know
> how to set input in order to write the trajectory of NPT md
> calculation down , I mean to have also box information inside the
> trajectory, for example pdb format.

Currently, we output the lattice vectors in the md.out file.

> 2) In non-scc-md run, some md steps is  written several times in xyz 
> output ( md iter  number is same for some written configurations in
> xyz output file) . why? Are these belong to non converged
> calculations or something like this?

That's interesting, that should not be the case. I just tried a non-scc
MD run, but can't reproduce your error. Is it possible, that you send me
off-list a reproducable example, where it occurs?

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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